First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf2Cl4 Monolayer

Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

(2021) Qi-Jun Hong et al.   npj Computational Materials

Two-dimensional Al2I2Se2: A promising anisotropic thermoelectric material

(2021) Hangbo Qi et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Transport properties and thermoelectric properties of two-dimensional PtS2 monolayer: First-principle study

(2021) Xiao-Chong Liang et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Bulk and Monolayer ZrS3 as Promising Anisotropic Thermoelectric Materials: A Comparative Study

(2020) Cong Wang et al.   Journal of Physical Chemistry C

Weighted Mobility

(2020) G. Jeffrey Snyder et al.   ADVANCED MATERIALS

KAgX (X = S, Se): High-Performance Layered Thermoelectric Materials for Medium-Temperature Applications

(2020) Xue-Liang Zhu et al.   ACS Applied Materials & Interfaces

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

(2020) Abhishek Patel et al.   ACS Applied Materials & Interfaces

The Thermoelectric Properties of Monolayer MAs2 (M = Ni, Pd and Pt) from First-Principles Calculations

(2020) Qiang-Lin Wei et al.   Nanomaterials

GeN3 monolayer: A promising 2D high-efficiency photo- hydrolytic catalyst with High carrier mobility transport anisotropy

(2020) Jiajia Liu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX2 Compounds

(2019) Ruoxi Li et al.   ACS Applied Materials & Interfaces

Efficient thermal conductivity modulation by manipulating interlayer interactions: A comparative study of bilayer graphene and graphite

(2019) Zhehao Sun et al.   JOURNAL OF APPLIED PHYSICS

BoltzTraP2 , a program for interpolating band structures and calculating semi-classical transport coefficients

(2018) Georg K.H. Madsen et al.   COMPUTER PHYSICS COMMUNICATIONS

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior

(2018) P. Shahi et al.   Physical Review X

A first-principles study of the effects of electron–phonon coupling on the thermoelectric properties: a case study of the SiGe compound

(2018) D. D. Fan et al.   Journal of Materials Chemistry A

Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

(2018) Bo Peng et al.   Journal of Materials Chemistry A

Orbital controlled band gap engineering of tetragonal BiFeO3 for optoelectronic applications

(2018) L. Qiao et al.   Journal of Materials Chemistry C

Lone-pair electrons induced anomalous enhancement of thermal transport in strained planar two-dimensional materials

(2018) Guangzhao Qin et al.   Nano Energy

Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys

(2018) Sai Mu et al.   npj Computational Materials

Orbitally driven low thermal conductivity of monolayer gallium nitride (GaN) with planar honeycomb structure: a comparative study

(2017) Zhenzhen Qin et al.   Nanoscale

Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2 and SnSe2: a first principles study

(2017) Aamir Shafique et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High Performance Thermoelectric Materials: Progress and Their Applications

(2017) Lei Yang et al.   Advanced Energy Materials

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe

(2016) Shiqiang Hao et al.   CHEMISTRY OF MATERIALS

Power generation from nanostructured PbTe-based thermoelectrics: comprehensive development from materials to modules

(2016) Xiaokai Hu et al.   Energy & Environmental Science

SnSe: a remarkable new thermoelectric material

(2016) Li-Dong Zhao et al.   Energy & Environmental Science

Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study

(2016) Guangzhao Qin et al.   Nanoscale

Multiple effects of Bi doping in enhancing the thermoelectric properties of SnTe

(2016) Zhiwei Zhou et al.   Journal of Materials Chemistry A

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

(2016) Wei Chen et al.   Journal of Materials Chemistry C

High performance thermoelectric materials and devices based on GeTe

(2016) Suresh Perumal et al.   Journal of Materials Chemistry C

Strong anisotropic thermal conductivity of monolayer WTe2

(2016) Jinlong Ma et al.   2D Materials

Band Degeneracy, Low Thermal Conductivity, and High Thermoelectric Figure of Merit in SnTe–CaTe Alloys

(2015) Rabih Al Rahal Al Orabi et al.   CHEMISTRY OF MATERIALS

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe

(2015) L.-D. Zhao et al.   SCIENCE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

High-performance thermoelectric Cu 2 Se nanoplates through nanostructure engineering

(2015) Lei Yang et al.   Nano Energy

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

(2014) Li-Dong Zhao et al.   NATURE

Importance of relativistic effects in electronic structure and thermopower calculations forMg2Si,Mg2Ge, andMg2Sn

(2014) K. Kutorasinski et al.   PHYSICAL REVIEW B

Strain Effects To Optimize Thermoelectric Properties of Doped Bi2O2Se via Tran–Blaha Modified Becke–Johnson Density Functional Theory

(2013) Donglin Guo et al.   Journal of Physical Chemistry C

Thermoelectric properties of AgGaTe2and related chalcopyrite structure materials

(2012) David Parker et al.   PHYSICAL REVIEW B

Alloying to increase the band gap for improving thermoelectric properties of Ag2Te

(2011) Yanzhong Pei et al.   JOURNAL OF MATERIALS CHEMISTRY

Nanostructured Thermoelectrics: Big Efficiency Gains from Small Features

(2010) Christopher J. Vineis et al.   ADVANCED MATERIALS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal conductivity in metallic nanostructures at high temperature: Electrons, phonons, and the Wiedemann-Franz law

(2010) N. Stojanovic et al.   PHYSICAL REVIEW B